Computing chemical potentials made easy

hemical potentials are fundamental but difficult to compute. We developed a method that is able to extract chemical potentials from equilibrium molecular dynamics (MD) simulations. This means one can run a standard MD for liquids, and determine chemical potentials

using a simple post-processing step. As demonstrations, I will show example applications on computing the chemical potentials of NaCl/water solutions, adsorption isotherms of gas in porous materials, solubility of molecular crystals, and the conditions for diamond formation from high-pressure hydrocarbon mixtures.